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Methyl 2-({[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]carbonyl}amino)benzoate
COC(=O)c1ccccc1NC(=O)C2CC(=NO2)c3cccc(c3)Br
InChI=1S/C18H15BrN2O4/c1-24-18(23)13-7-2-3-8-14(13)20-17(22)16-10-15(21-25-16)11-5-4-6-12(19)9-11/h2-9,16H,10H2,1H3,(H,20,22)
ISFKUZAQNCLQGH-UHFFFAOYSA-N
CSID:2234879, http://www.chemspider.com/Chemical-Structure.2234879.html (accessed 01:16, Jul 6, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.78 (Adapted Stein & Brown method) Melting Pt (deg C): 227.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-011 (Modified Grain method) Subcooled liquid VP: 4.27E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.143 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65944 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.332E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -11.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8296 Biowin2 (Non-Linear Model) : 0.9150 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2581 (weeks-months) Biowin4 (Primary Survey Model) : 3.5468 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2480 Biowin6 (MITI Non-Linear Model): 0.0394 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4835 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.69E-007 Pa (4.27E-009 mm Hg) Log Koa (Koawin est ): 15.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.27 Octanol/air (Koa) model: 575 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.9846 E-12 cm3/molecule-sec Half-Life = 1.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.855 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.41E+004 Log Koc: 4.149 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.373 (BCF = 236) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 1.02E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.153E+010 hours (4.803E+008 days) Half-Life from Model Lake : 1.257E+011 hours (5.239E+009 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000231 25.7 1000 Water 11 900 1000 Soil 86.5 1.8e+003 1000 Sediment 2.53 8.1e+003 0 Persistence Time: 1.89e+003 hr
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